2-(propylamino)cyclohepta-2,4,6-trien-1-one

C10H13NO — CID 125487172

IUPAC2-(propylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCCNc1cccccc1=O
InChIInChI=1S/C10H13NO/c1-2-8-11-9-6-4-3-5-7-10(9)12/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyUNJZIHAVEUTRFD-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.87
Rot. Bonds3

About 2-(propylamino)cyclohepta-2,4,6-trien-1-one

2-(propylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 125487172) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(propylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(propylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID125487172
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-(propylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCCNc1cccccc1=O
InChIInChI=1S/C10H13NO/c1-2-8-11-9-6-4-3-5-7-10(9)12/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyUNJZIHAVEUTRFD-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(propylamino)cyclohepta-2,4,6-trien-1-one (CID 125487172) is 2-(propylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(propylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(propylamino)cyclohepta-2,4,6-trien-1-one is CCCNc1cccccc1=O.
What is the InChIKey of 2-(propylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is UNJZIHAVEUTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-8-11-9-6-4-3-5-7-10(9)12/h3-7H,2,8H2,1H3,(H,11,12).
What are the key properties of 2-(propylamino)cyclohepta-2,4,6-trien-1-one?
2-(propylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 125487172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).